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	hartrees
Energy at 0K	-116.372933
Energy at 298.15K
HF Energy	-115.904773
Nuclear repulsion energy	58.667883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3520	3353	54.06	36.38	0.19	0.31
2	A₁	3094	2947	16.05	192.76	0.00	0.01
3	A₁	2169	2066	2.09	73.66	0.23	0.37
4	A₁	1441	1373	0.05	10.04	0.58	0.74
5	A₁	950	905	0.86	3.35	0.11	0.20
6	E	3181	3030	7.06	69.85	0.75	0.86
6	E	3181	3030	7.06	69.85	0.75	0.86
7	E	1505	1433	8.27	10.89	0.75	0.86
7	E	1505	1433	8.27	10.89	0.75	0.86
8	E	1068	1018	0.00	0.07	0.75	0.86
8	E	1068	1018	0.00	0.07	0.75	0.86
9	E	539	514	58.03	0.68	0.75	0.86
9	E	539	514	58.03	0.68	0.75	0.86
10	E	158	150	0.45	13.31	0.75	0.86
10	E	158	150	0.45	13.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.243
C2	0.000	0.000	0.215
C3	0.000	0.000	1.427
H4	0.000	0.000	2.488
H5	0.000	1.019	-1.627
H6	0.882	-0.509	-1.627
H7	-0.882	-0.509	-1.627

	C1	C2	C3	H4	H5	H6	H7
C1		1.4580	2.6699	3.7307	1.0887	1.0887	1.0887
C2	1.4580		1.2119	2.2727	2.1053	2.1053	2.1053
C3	2.6699	1.2119		1.0608	3.2197	3.2197	3.2197
H4	3.7307	2.2727	1.0608		4.2394	4.2394	4.2394
H5	1.0887	2.1053	3.2197	4.2394		1.7643	1.7643
H6	1.0887	2.1053	3.2197	4.2394	1.7643		1.7643
H7	1.0887	2.1053	3.2197	4.2394	1.7643	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	110.679
C2	C1	H6	110.679	C2	C1	H7	110.679
C2	C3	H4	180.000	H5	C1	H6	108.237
H5	C1	H7	108.237	H6	C1	H7	108.237

All results from a given calculation for CH₃CCH (propyne)

using model chemistry: MP2=FULL/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CCH (propyne)

using model chemistry: MP2=FULL/TZVP

States and conformations

All results from a given calculation for CH₃CCH (propyne)